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	hartrees
Energy at 0K	-15.435569
Energy at 298.15K	-15.440760
Nuclear repulsion energy	18.060996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2369	2288	82.72
2	A	2353	2272	72.95
3	A	1127	1088	16.94
4	A	878	848	0.23
5	A	646	624	8.01
6	A	417	403	0.24
7	A	187	180	6.24
8	B	2377	2296	156.83
9	B	2340	2260	21.86
10	B	1120	1082	21.72
11	B	808	781	51.72
12	B	614	593	11.95

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.140	-0.215
P2	0.000	-1.140	-0.215
H3	-0.185	1.368	1.196
H4	1.433	1.245	-0.121
H5	0.185	-1.368	1.196
H6	-1.433	-1.245	-0.121

	P1	P2	H3	H4	H5	H6
P1		2.2791	1.4409	1.4394	2.8831	2.7830
P2	2.2791		2.8831	2.7830	1.4409	1.4394
H3	1.4409	2.8831		2.0890	2.7613	3.1805
H4	1.4394	2.7830	2.0890		3.1805	3.7953
H5	2.8831	1.4409	2.7613	3.1805		2.0890
H6	2.7830	1.4394	3.1805	3.7953	2.0890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	99.131	P1	P2	H6	94.184
P2	P1	H3	99.131	P2	P1	H4	94.184
H3	P1	H4	92.982	H5	P2	H6	92.982

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	-0.166
2	P	-0.166
3	H	0.082
4	H	0.084
5	H	0.082
6	H	0.084

	x	y	z	Total
	0.000	0.000	1.648	1.648
CHELPG
AIM
ESP

	x	y	z
x	5.368	0.257	0.000
y	0.257	9.730	0.000
z	0.000	0.000	5.081

<r²>	44.596
(<r²>)^1/2	6.678

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)